5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine

C22H29BrN2O2 — CID 18386615

IUPAC5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine
SMILESCCC(CC)N1COC(C)c2c1cc(C)nc2Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C22H29BrN2O2/c1-7-18(8-2)25-12-26-16(6)20-19(25)11-15(5)24-22(20)27-21-13(3)9-17(23)10-14(21)4/h9-11,16,18H,7-8,12H2,1-6H3
InChIKeyYKTHUEVRNICHOG-UHFFFAOYSA-N
MW433.39 g/mol
LogP6.61
Rot. Bonds5

About 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine

5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine (PubChem CID 18386615) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine.

Molecular Properties

Compound Name5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine
PubChem CID18386615
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine
SMILESCCC(CC)N1COC(C)c2c1cc(C)nc2Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C22H29BrN2O2/c1-7-18(8-2)25-12-26-16(6)20-19(25)11-15(5)24-22(20)27-21-13(3)9-17(23)10-14(21)4/h9-11,16,18H,7-8,12H2,1-6H3
InChIKeyYKTHUEVRNICHOG-UHFFFAOYSA-N
XLogP6.61
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine?
The IUPAC name of 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine (CID 18386615) is 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine.
What is the SMILES notation for 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine?
The canonical SMILES for 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine is CCC(CC)N1COC(C)c2c1cc(C)nc2Oc1c(C)cc(Br)cc1C.
What is the InChIKey of 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine?
The InChIKey is YKTHUEVRNICHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c1-7-18(8-2)25-12-26-16(6)20-19(25)11-15(5)24-22(20)27-21-13(3)9-17(23)10-14(21)4/h9-11,16,18H,7-8,12H2,1-6H3.
What are the key properties of 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine?
5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine has a molecular weight of 433.39 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine is sourced from PubChem (CID 18386615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).